1-[2-({[(3-chlorophenyl)methyl]amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 464511
• 分子式: C23H32ClN3O3
• 平均质量: 433.97148
• 单一同位素质量: 433.21321958
• SMILES: c1(c(ccc(c1)OC)CNCc1cc(Cl)ccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCc1cccc(c1)Cl
• InChI: InChI=1S/C23H32ClN3O3/c1-26-8-10-27(11-9-26)16-21(28)17-30-23-13-22(29-2)7-6-19(23)15-25-14-18-4-3-5-20(24)12-18/h3-7,12-13,21,25,28H,8-11,14-17H2,1-2H3
• InChIKey: LZIXFHAYWRIEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(3-chlorophenyl)methyl]amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(3-chlorophenyl)methyl]amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-{[(3-chlorobenzyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4541123
• LogD (pH = 7.4): 1.0388576
• Log P: 2.780199
• 摩尔折射率: 121.6815 cm^3
• 极化性: 47.856976 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.89
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9